MolNFT v1 · #91794 · protein
Crystal structure of GH36 alpha-galactosidase agaa A355E D478A from geobacillus stearothermophilus in complex with stachyose
4FNU: “Crystal structure of GH36 alpha-galactosidase agaa A355E D478A from geobacillus stearothermophilus in complex…”. X-ray diffraction, 3 ligands (GLA, GLC, FRU), 20 pockets (best druggability 0.83). MolNFT v1 #91794 on GenesisL1: 3D…
- PDB
- 4FNU
- Type
- protein
- Length
- 2,872 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-galactosidase agaa
- EC
- 3.2.1.22
- UniProt
- Q9ALJ4
- Ligands
- GLA, GLC, FRU
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Alpha-galactosidase agaa (EC 3.2.1.22) | protein | 718 | 22% helix, 33% strand | Q9ALJ4 |
Ligands and binding sites
- GLA · alpha-D-galactopyranose · sugar · 8 copies · chains A, B, C, D
- GLC · alpha-D-glucopyranose · sugar · 4 copies · chains A, B, C, D
- FRU · beta-D-fructofuranose · sugar · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 599 | 0.83 | 0.88 | 56 | empty |
| 2 | 637 | 0.83 | 0.87 | 62 | empty |
| 3 | 1008 | 0.82 | 0.83 | 116 | empty |
| 4 | 924 | 0.81 | 0.83 | 108 | empty |
| 5 | 802 | 0.79 | 0.82 | 91 | empty |
Interfaces
6 interfaces between chains.
- B–C · 3409 Ų buried · 78 hydrogen bonds · protein-protein
- A–D · 3330 Ų buried · 76 hydrogen bonds · protein-protein
- C–D · 2178 Ų buried · 49 hydrogen bonds · protein-protein
- A–B · 2149 Ų buried · 46 hydrogen bonds · protein-protein
- A–C · 909 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4FNU · Crystal structure of GH36 alpha-galactosidase AgaA A355E D478A from Geobacillus… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9ALJ4 · AlphaFold monomer V2.0 prediction for alpha-galactosidase agaa (Q9ALJ4) · a predicted model of the same protein · chain D against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9ALJ4
- Elsewhere: RCSB PDB 4FNU · PDBe 4FNU · UniProt Q9ALJ4
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.